6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one

C27H31F2NO — CID 144504126

IUPAC6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one
SMILESC=Cc1ccc(/C(CC(C)(C)CCC(=O)c2cccc(C(C)(F)F)c2)=N/C)cc1C=C
InChIInChI=1S/C27H31F2NO/c1-7-19-12-13-21(16-20(19)8-2)24(30-6)18-26(3,4)15-14-25(31)22-10-9-11-23(17-22)27(5,28)29/h7-13,16-17H,1-2,14-15,18H2,3-6H3/b30-24+
InChIKeyWLOWLLBAVHUHHR-BGABXYSRSA-N
MW423.55 g/mol
LogP7.58
Rot. Bonds10

About 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one

6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one (PubChem CID 144504126) has the molecular formula C27H31F2NO and a molecular weight of 423.55 g/mol. Its IUPAC name is 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one.

Molecular Properties

Compound Name6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one
PubChem CID144504126
Molecular FormulaC27H31F2NO
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one
SMILESC=Cc1ccc(/C(CC(C)(C)CCC(=O)c2cccc(C(C)(F)F)c2)=N/C)cc1C=C
InChIInChI=1S/C27H31F2NO/c1-7-19-12-13-21(16-20(19)8-2)24(30-6)18-26(3,4)15-14-25(31)22-10-9-11-23(17-22)27(5,28)29/h7-13,16-17H,1-2,14-15,18H2,3-6H3/b30-24+
InChIKeyWLOWLLBAVHUHHR-BGABXYSRSA-N
XLogP7.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one?
The IUPAC name of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one (CID 144504126) is 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one.
What is the SMILES notation for 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one?
The canonical SMILES for 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one is C=Cc1ccc(/C(CC(C)(C)CCC(=O)c2cccc(C(C)(F)F)c2)=N/C)cc1C=C.
What is the InChIKey of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one?
The InChIKey is WLOWLLBAVHUHHR-BGABXYSRSA-N. The full InChI is InChI=1S/C27H31F2NO/c1-7-19-12-13-21(16-20(19)8-2)24(30-6)18-26(3,4)15-14-25(31)22-10-9-11-23(17-22)27(5,28)29/h7-13,16-17H,1-2,14-15,18H2,3-6H3/b30-24+.
What are the key properties of 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one?
6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one has a molecular weight of 423.55 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one is sourced from PubChem (CID 144504126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).